REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2kte_1_A DATA FIRST_RESID 1 DATA SEQUENCE MAQNNENALP DITKSITLEA PIQKVWETVS TSEGIAKWFM PNDFQLKEGQ DATA SEQUENCE EFHLQSPFGP SPCKVLAVQA PTELSFEWDT EGWVVTFQLE DLGEKTGFTL DATA SEQUENCE IHSGWKEPNE VIGKANEKSS VVRGKMDGGW TGIVNERLRK AVEELEHHHH DATA SEQUENCE HH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 4.486 4.480 0.011 0.000 0.227 1 M C 0.000 176.307 176.300 0.012 0.000 1.140 1 M CA 0.000 55.306 55.300 0.010 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 A N 1.384 124.210 122.820 0.010 0.000 2.014 2 A HA -0.106 4.221 4.320 0.012 0.000 0.218 2 A C 1.054 178.645 177.584 0.013 0.000 1.163 2 A CA 1.909 53.952 52.037 0.011 0.000 0.652 2 A CB -0.613 18.393 19.000 0.009 0.000 0.808 2 A HN -0.027 8.128 8.150 0.009 0.000 0.449 3 Q N -3.571 116.237 119.800 0.013 0.000 2.230 3 Q HA -0.167 4.181 4.340 0.014 0.000 0.202 3 Q C -0.050 175.961 176.000 0.018 0.000 0.963 3 Q CA 1.105 56.917 55.803 0.014 0.000 0.866 3 Q CB -0.535 28.210 28.738 0.012 0.000 0.931 3 Q HN 0.232 8.482 8.270 0.011 0.026 0.452 4 N N 2.716 121.427 118.700 0.019 0.000 2.448 4 N HA -0.144 4.738 4.740 0.026 -0.126 0.250 4 N C -1.470 174.055 175.510 0.025 0.000 1.136 4 N CA 0.100 53.164 53.050 0.023 0.000 0.953 4 N CB 0.006 38.507 38.487 0.023 0.000 1.251 4 N HN -0.756 7.596 8.380 0.016 0.037 0.502 5 N N 1.479 120.196 118.700 0.028 0.000 2.554 5 N HA 0.120 4.879 4.740 0.030 0.000 0.271 5 N C -1.450 174.079 175.510 0.033 0.000 1.081 5 N CA -0.405 52.662 53.050 0.029 0.000 0.994 5 N CB 1.932 40.433 38.487 0.024 0.000 1.641 5 N HN -0.575 7.822 8.380 0.029 0.000 0.511 6 E N 0.132 120.354 120.200 0.037 0.000 2.689 6 E HA -0.337 4.038 4.350 0.042 0.000 0.165 6 E C -1.234 175.398 176.600 0.053 0.000 1.609 6 E CA 0.950 57.375 56.400 0.042 0.000 0.674 6 E CB -1.822 27.901 29.700 0.037 0.000 1.103 6 E HN 0.388 8.770 8.360 0.036 0.000 0.373 7 N N -0.706 118.031 118.700 0.062 0.000 2.831 7 N HA 0.036 4.819 4.740 0.072 0.000 0.233 7 N C -0.324 175.249 175.510 0.104 0.000 1.031 7 N CA 0.545 53.640 53.050 0.076 0.000 1.198 7 N CB 1.620 40.149 38.487 0.071 0.000 1.595 7 N HN 0.034 8.340 8.380 0.060 0.109 0.588 8 A N -1.477 121.412 122.820 0.116 0.000 2.798 8 A HA -0.361 4.059 4.320 0.164 -0.002 0.282 8 A C -1.714 176.014 177.584 0.241 0.000 1.464 8 A CA 0.820 52.951 52.037 0.156 0.000 0.844 8 A CB -0.762 18.302 19.000 0.108 0.000 1.006 8 A HN -0.121 8.088 8.150 0.099 0.000 0.577 9 L N -7.188 114.166 121.223 0.217 0.000 2.895 9 L HA -0.255 4.167 4.340 0.137 0.000 0.661 9 L C -2.475 174.544 176.870 0.248 0.000 1.020 9 L CA -0.467 54.517 54.840 0.240 0.000 1.342 9 L CB -1.769 40.519 42.059 0.383 0.000 1.851 9 L HN 0.190 8.480 8.230 0.161 0.036 0.881 10 P HA 0.247 4.762 4.420 0.159 0.000 0.338 10 P C -0.968 176.404 177.300 0.120 0.000 1.308 10 P CA -0.976 62.206 63.100 0.137 0.000 0.753 10 P CB 0.773 32.527 31.700 0.089 0.000 1.579 11 D N -1.457 118.985 120.400 0.070 0.000 2.382 11 D HA 0.031 4.954 4.640 0.033 -0.263 0.259 11 D C -0.387 175.915 176.300 0.004 0.000 1.224 11 D CA 0.399 54.416 54.000 0.029 0.000 0.894 11 D CB -0.545 40.258 40.800 0.004 0.000 1.127 11 D HN -0.024 8.385 8.370 0.064 0.000 0.487 12 I N 5.922 126.481 120.570 -0.019 0.000 2.418 12 I HA 0.256 4.399 4.170 -0.045 0.000 0.287 12 I C -1.137 174.922 176.117 -0.097 0.000 1.008 12 I CA -1.455 59.806 61.300 -0.065 0.000 1.104 12 I CB 1.869 39.793 38.000 -0.127 0.000 1.264 12 I HN 0.682 8.784 8.210 0.001 0.109 0.438 13 T N 8.943 123.450 114.554 -0.079 0.000 2.823 13 T HA 0.632 5.088 4.350 -0.120 -0.177 0.279 13 T C -0.729 173.927 174.700 -0.073 0.000 0.998 13 T CA -0.805 61.241 62.100 -0.089 0.000 0.994 13 T CB 1.789 70.616 68.868 -0.068 0.000 0.960 13 T HN 0.254 8.460 8.240 -0.057 0.000 0.448 14 K N 4.580 124.929 120.400 -0.085 0.000 2.498 14 K HA 0.409 4.719 4.320 -0.017 0.000 0.254 14 K C -1.832 174.741 176.600 -0.044 0.000 0.933 14 K CA -1.193 55.072 56.287 -0.037 0.000 0.806 14 K CB 4.467 36.967 32.500 -0.001 0.000 1.301 14 K HN 0.869 9.046 8.250 -0.123 0.000 0.432 15 S N 2.781 118.480 115.700 -0.002 0.000 2.571 15 S HA 1.020 5.667 4.470 -0.023 -0.190 0.284 15 S C -1.194 173.447 174.600 0.068 0.000 1.128 15 S CA -1.165 57.039 58.200 0.008 0.000 0.970 15 S CB 2.916 66.108 63.200 -0.014 0.000 1.039 15 S HN 0.338 8.657 8.310 0.015 0.000 0.485 16 I N 3.526 124.175 120.570 0.131 0.000 2.644 16 I HA 0.344 4.562 4.170 0.080 0.000 0.291 16 I C -2.068 174.127 176.117 0.130 0.000 1.180 16 I CA -1.136 60.240 61.300 0.128 0.000 1.040 16 I CB 4.065 42.152 38.000 0.144 0.000 1.255 16 I HN 0.956 9.263 8.210 0.162 0.000 0.422 17 T N 10.366 124.964 114.554 0.075 0.000 2.743 17 T HA 0.299 4.853 4.350 0.085 -0.153 0.293 17 T C -0.715 174.008 174.700 0.038 0.000 0.945 17 T CA -0.357 61.780 62.100 0.062 0.000 1.030 17 T CB 0.509 69.401 68.868 0.041 0.000 0.912 17 T HN 0.068 8.341 8.240 0.055 0.000 0.483 18 L N 6.576 127.821 121.223 0.036 0.000 2.325 18 L HA 0.306 4.636 4.340 -0.017 0.000 0.279 18 L C 0.806 177.679 176.870 0.004 0.000 1.054 18 L CA -1.513 53.328 54.840 0.000 0.000 0.804 18 L CB 1.586 43.632 42.059 -0.022 0.000 1.200 18 L HN 0.955 9.116 8.230 0.062 0.106 0.436 19 E N 0.659 120.854 120.200 -0.007 0.000 2.335 19 E HA -0.121 4.231 4.350 0.004 0.000 0.191 19 E C -1.476 175.124 176.600 -0.001 0.000 1.150 19 E CA 0.134 56.533 56.400 -0.002 0.000 1.001 19 E CB -0.917 28.779 29.700 -0.007 0.000 1.127 19 E HN 0.408 8.757 8.360 -0.019 0.000 0.462 20 A N -0.203 122.618 122.820 0.002 0.000 2.386 20 A HA 0.463 4.787 4.320 0.007 0.000 0.308 20 A C -2.295 175.303 177.584 0.022 0.000 1.128 20 A CA -2.422 49.619 52.037 0.008 0.000 0.789 20 A CB 1.304 20.303 19.000 -0.002 0.000 1.325 20 A HN -0.479 7.549 8.150 0.003 0.123 0.437 21 P HA 0.114 4.553 4.420 0.032 0.000 0.272 21 P C 0.141 177.475 177.300 0.058 0.000 1.230 21 P CA -0.428 62.694 63.100 0.037 0.000 0.788 21 P CB 1.456 33.176 31.700 0.035 0.000 0.949 22 I N 0.568 121.174 120.570 0.059 0.000 2.454 22 I HA -0.474 3.758 4.170 0.103 0.000 0.254 22 I C 1.022 177.219 176.117 0.132 0.000 1.156 22 I CA 2.999 64.351 61.300 0.086 0.000 1.433 22 I CB 0.341 38.374 38.000 0.055 0.000 1.082 22 I HN 0.543 8.779 8.210 0.042 0.000 0.432 23 Q N -2.085 117.780 119.800 0.107 0.000 2.172 23 Q HA -0.314 4.136 4.340 0.183 0.000 0.200 23 Q C 1.757 177.926 176.000 0.282 0.000 0.964 23 Q CA 2.837 58.746 55.803 0.176 0.000 0.855 23 Q CB -1.052 27.740 28.738 0.091 0.000 0.918 23 Q HN 0.075 8.353 8.270 0.068 0.032 0.444 24 K N 0.083 120.580 120.400 0.162 0.000 2.116 24 K HA -0.110 4.288 4.320 0.131 0.000 0.203 24 K C 2.362 179.011 176.600 0.081 0.000 1.052 24 K CA 1.728 58.083 56.287 0.113 0.000 0.952 24 K CB -0.168 32.368 32.500 0.059 0.000 0.729 24 K HN -0.495 7.686 8.250 0.119 0.140 0.446 25 V N 1.180 121.145 119.914 0.085 0.000 2.427 25 V HA -0.301 3.780 4.120 -0.065 0.000 0.248 25 V C 0.485 176.627 176.094 0.079 0.000 1.051 25 V CA 3.578 65.895 62.300 0.028 0.000 1.048 25 V CB -0.113 31.733 31.823 0.038 0.000 0.666 25 V HN -0.422 7.829 8.190 0.102 0.000 0.456 26 W N 0.082 121.390 121.300 0.013 0.000 2.335 26 W HA -0.362 4.343 4.660 0.075 0.000 0.311 26 W C 1.766 178.298 176.519 0.021 0.000 1.213 26 W CA 4.067 61.437 57.345 0.042 0.000 1.274 26 W CB 0.094 29.585 29.460 0.052 0.000 1.148 26 W HN -0.406 7.993 8.180 0.365 0.000 0.498 27 E N -2.357 117.737 120.200 -0.175 0.000 2.204 27 E HA -0.372 3.376 4.350 -1.004 0.000 0.194 27 E C 2.279 178.684 176.600 -0.324 0.000 0.989 27 E CA 2.717 58.838 56.400 -0.466 0.000 0.824 27 E CB -0.840 28.764 29.700 -0.160 0.000 0.756 27 E HN -0.237 8.267 8.360 0.239 0.000 0.477 28 T N 1.308 115.739 114.554 -0.205 0.000 2.915 28 T HA -0.207 4.031 4.350 -0.187 0.000 0.269 28 T C 0.725 175.252 174.700 -0.288 0.000 1.071 28 T CA 4.560 66.532 62.100 -0.213 0.000 1.132 28 T CB 0.297 69.054 68.868 -0.185 0.000 0.878 28 T HN -0.226 7.831 8.240 -0.124 0.109 0.479 29 V N -6.607 113.132 119.914 -0.291 0.000 3.176 29 V HA 0.357 4.310 4.120 -0.278 0.000 0.332 29 V C -0.863 175.147 176.094 -0.140 0.000 1.414 29 V CA -0.492 61.660 62.300 -0.247 0.000 1.133 29 V CB -0.628 30.974 31.823 -0.367 0.000 1.088 29 V HN -0.529 7.360 8.190 -0.263 0.143 0.473 30 S N 0.060 115.546 115.700 -0.357 0.000 2.820 30 S HA 0.280 4.608 4.470 -0.237 0.000 0.265 30 S C -0.878 173.499 174.600 -0.372 0.000 1.043 30 S CA 0.303 58.262 58.200 -0.401 0.000 1.245 30 S CB 2.203 64.971 63.200 -0.720 0.000 1.187 30 S HN -0.339 7.537 8.310 -0.412 0.186 0.673 31 T N -1.797 112.547 114.554 -0.350 0.000 2.950 31 T HA 0.296 4.530 4.350 -0.193 0.000 0.288 31 T C 1.100 175.660 174.700 -0.233 0.000 1.035 31 T CA -2.253 59.697 62.100 -0.251 0.000 1.028 31 T CB 2.755 71.483 68.868 -0.233 0.000 1.109 31 T HN -0.666 7.358 8.240 -0.360 0.000 0.514 32 S N 1.606 117.217 115.700 -0.149 0.000 2.370 32 S HA -0.406 4.048 4.470 -0.027 0.000 0.226 32 S C 2.186 176.621 174.600 -0.276 0.000 1.033 32 S CA 4.577 62.702 58.200 -0.125 0.000 1.011 32 S CB -0.534 62.619 63.200 -0.079 0.000 0.852 32 S HN 0.585 8.827 8.310 -0.112 0.000 0.457 33 E N 1.531 121.497 120.200 -0.389 0.000 2.046 33 E HA -0.245 3.558 4.350 -0.912 0.000 0.190 33 E C 2.417 178.609 176.600 -0.681 0.000 0.982 33 E CA 2.622 58.577 56.400 -0.742 0.000 0.800 33 E CB -0.514 28.732 29.700 -0.757 0.000 0.756 33 E HN 0.204 8.368 8.360 -0.303 0.014 0.449 34 G N -0.795 107.757 108.800 -0.413 0.000 2.402 34 G HA2 -0.210 3.588 3.960 -0.269 0.000 0.216 34 G HA3 -0.210 3.667 3.960 -0.264 -0.077 0.216 34 G C 1.258 175.987 174.900 -0.285 0.000 1.162 34 G CA 1.627 46.543 45.100 -0.308 0.000 0.777 34 G HN -0.588 7.494 8.290 -0.347 0.000 0.539 35 I N 1.921 122.301 120.570 -0.316 0.000 2.315 35 I HA -0.474 3.592 4.170 -0.172 0.000 0.248 35 I C 1.561 177.580 176.117 -0.164 0.000 1.117 35 I CA 3.449 64.571 61.300 -0.295 0.000 1.404 35 I CB -0.130 37.439 38.000 -0.718 0.000 1.071 35 I HN -0.022 7.977 8.210 -0.352 0.000 0.419 36 A N -1.585 121.131 122.820 -0.174 0.000 1.972 36 A HA -0.269 4.096 4.320 0.074 0.000 0.219 36 A C 0.338 177.892 177.584 -0.050 0.000 1.169 36 A CA 2.690 54.690 52.037 -0.061 0.000 0.635 36 A CB -0.059 18.869 19.000 -0.120 0.000 0.810 36 A HN -0.018 7.981 8.150 -0.253 0.000 0.446 37 K N -7.561 112.743 120.400 -0.161 0.000 3.339 37 K HA -0.403 3.920 4.320 -0.100 -0.064 0.299 37 K C -0.421 176.248 176.600 0.115 0.000 1.270 37 K CA 0.892 57.136 56.287 -0.072 0.000 0.875 37 K CB -2.984 29.468 32.500 -0.079 0.000 1.298 37 K HN -0.196 7.757 8.250 -0.275 0.132 0.485 38 W N -7.188 114.136 121.300 0.039 0.000 3.207 38 W HA -0.437 4.255 4.660 0.053 0.000 0.291 38 W C -0.484 176.129 176.519 0.156 0.000 1.105 38 W CA 0.765 58.152 57.345 0.070 0.000 0.612 38 W CB -1.982 27.506 29.460 0.047 0.000 2.140 38 W HN -0.238 7.670 8.180 -0.383 0.043 1.420 39 F N 2.475 122.507 119.950 0.137 0.000 2.359 39 F HA 0.025 4.669 4.527 0.195 0.000 0.355 39 F C -1.630 174.236 175.800 0.111 0.000 1.132 39 F CA -0.814 57.267 58.000 0.136 0.000 1.246 39 F CB -0.533 38.515 39.000 0.079 0.000 1.569 39 F HN -0.711 7.568 8.300 0.285 0.192 0.561 40 M N 1.698 121.235 119.600 -0.106 0.000 3.968 40 M HA -0.268 4.177 4.480 -0.058 0.000 0.158 40 M C -2.722 173.593 176.300 0.024 0.000 1.518 40 M CA -0.714 54.538 55.300 -0.080 0.000 1.072 40 M CB -1.339 31.172 32.600 -0.149 0.000 1.340 40 M HN -0.338 7.933 8.290 -0.032 0.000 0.278 41 P HA 0.038 4.390 4.420 -0.112 0.000 0.269 41 P C -1.036 176.259 177.300 -0.008 0.000 1.252 41 P CA -0.289 62.780 63.100 -0.050 0.000 0.780 41 P CB 0.345 31.998 31.700 -0.077 0.000 0.829 42 N N 5.194 123.909 118.700 0.025 0.000 2.477 42 N HA -0.047 4.707 4.740 0.023 0.000 0.284 42 N C -0.936 174.586 175.510 0.020 0.000 1.182 42 N CA -1.407 51.671 53.050 0.046 0.000 0.949 42 N CB 1.755 40.312 38.487 0.116 0.000 1.204 42 N HN 0.100 8.500 8.380 0.033 0.000 0.526 43 D N -0.406 119.997 120.400 0.005 0.000 2.943 43 D HA 0.019 4.653 4.640 -0.011 0.000 0.249 43 D C -1.615 174.687 176.300 0.003 0.000 1.231 43 D CA -1.718 52.277 54.000 -0.009 0.000 0.979 43 D CB -1.083 39.699 40.800 -0.031 0.000 1.053 43 D HN 0.181 8.545 8.370 -0.009 0.000 0.504 44 F N 2.377 122.257 119.950 -0.116 0.000 2.538 44 F HA -0.192 4.249 4.527 -0.145 0.000 0.371 44 F C -1.048 174.671 175.800 -0.136 0.000 1.087 44 F CA 1.337 59.253 58.000 -0.141 0.000 1.250 44 F CB 1.143 40.045 39.000 -0.164 0.000 1.110 44 F HN -0.727 7.595 8.300 0.165 0.078 0.570 45 Q N 8.077 127.729 119.800 -0.246 0.000 2.293 45 Q HA 0.298 4.634 4.340 -0.007 0.000 0.261 45 Q C -1.553 174.392 176.000 -0.092 0.000 0.960 45 Q CA -1.913 53.819 55.803 -0.118 0.000 0.882 45 Q CB 2.633 31.275 28.738 -0.161 0.000 1.275 45 Q HN 0.349 8.230 8.270 -0.647 0.000 0.445 46 L N 6.007 127.265 121.223 0.059 0.000 2.407 46 L HA 0.078 4.538 4.340 0.201 0.000 0.282 46 L C -0.812 176.078 176.870 0.035 0.000 1.110 46 L CA 0.121 55.023 54.840 0.102 0.000 0.863 46 L CB 0.354 42.465 42.059 0.087 0.000 1.207 46 L HN 0.275 8.536 8.230 0.052 0.000 0.454 47 K N 6.446 126.844 120.400 -0.003 0.000 2.426 47 K HA 0.224 4.550 4.320 0.009 0.000 0.251 47 K C -1.349 175.252 176.600 0.001 0.000 0.941 47 K CA -1.673 54.602 56.287 -0.020 0.000 0.808 47 K CB 3.050 35.495 32.500 -0.093 0.000 1.265 47 K HN -0.081 8.160 8.250 -0.015 0.000 0.432 48 E N 4.107 124.321 120.200 0.022 0.000 2.515 48 E HA -0.018 4.430 4.350 0.049 -0.068 0.315 48 E C -0.689 175.902 176.600 -0.015 0.000 1.523 48 E CA -0.243 56.178 56.400 0.036 0.000 1.704 48 E CB -1.785 27.957 29.700 0.069 0.000 1.395 48 E HN 0.457 8.835 8.360 0.030 0.000 0.490 49 G N 1.950 110.671 108.800 -0.131 0.000 2.602 49 G HA2 -0.280 3.686 3.960 -0.494 0.000 0.291 49 G HA3 -0.280 3.442 3.960 -0.396 0.000 0.291 49 G C -1.053 173.595 174.900 -0.420 0.000 0.988 49 G CA -0.619 44.239 45.100 -0.403 0.000 1.295 49 G HN -0.152 8.003 8.290 -0.104 0.072 0.630 50 Q N 2.009 121.594 119.800 -0.358 0.000 2.096 50 Q HA -0.108 4.105 4.340 -0.213 0.000 0.197 50 Q C -0.043 175.781 176.000 -0.293 0.000 0.964 50 Q CA 1.746 57.379 55.803 -0.284 0.000 0.838 50 Q CB 1.082 29.636 28.738 -0.306 0.000 0.906 50 Q HN 0.181 8.145 8.270 -0.331 0.107 0.444 51 E N -3.396 116.573 120.200 -0.386 0.000 2.408 51 E HA 0.192 4.446 4.350 -0.159 0.000 0.275 51 E C -1.796 174.538 176.600 -0.444 0.000 0.935 51 E CA -1.118 55.114 56.400 -0.280 0.000 0.775 51 E CB 3.559 33.161 29.700 -0.164 0.000 1.277 51 E HN -0.550 7.548 8.360 -0.437 0.000 0.455 52 F N -1.543 118.420 119.950 0.022 0.000 2.458 52 F HA 0.247 4.820 4.527 0.076 0.000 0.330 52 F C -0.236 175.637 175.800 0.121 0.000 1.082 52 F CA -0.678 57.361 58.000 0.065 0.000 0.995 52 F CB 1.775 40.804 39.000 0.048 0.000 1.170 52 F HN 0.106 8.514 8.300 0.180 0.000 0.478 53 H N 2.346 121.540 119.070 0.206 0.000 2.457 53 H HA 0.225 4.839 4.556 0.098 0.000 0.335 53 H C -1.296 174.129 175.328 0.162 0.000 1.115 53 H CA -0.201 55.934 56.048 0.145 0.000 1.219 53 H CB 1.476 31.328 29.762 0.149 0.000 1.471 53 H HN 0.187 8.731 8.280 0.439 0.000 0.491 54 L N 3.454 124.852 121.223 0.291 0.000 2.249 54 L HA 0.115 4.516 4.340 0.101 0.000 0.204 54 L C -0.852 176.078 176.870 0.100 0.000 1.135 54 L CA 0.646 55.570 54.840 0.140 0.000 1.070 54 L CB 1.361 43.492 42.059 0.120 0.000 2.194 54 L HN 0.498 8.977 8.230 0.414 0.000 0.504 55 Q N -0.926 118.954 119.800 0.134 0.000 2.297 55 Q HA 0.208 4.565 4.340 0.027 0.000 0.269 55 Q C -0.856 175.151 176.000 0.012 0.000 1.051 55 Q CA -1.181 54.656 55.803 0.057 0.000 0.869 55 Q CB 1.986 30.768 28.738 0.075 0.000 1.346 55 Q HN -0.207 8.169 8.270 0.177 0.000 0.457 56 S N 2.385 117.968 115.700 -0.196 0.000 2.448 56 S HA 0.172 4.569 4.470 -0.122 0.000 0.279 56 S C -1.934 172.269 174.600 -0.662 0.000 1.195 56 S CA -1.858 56.119 58.200 -0.373 0.000 1.051 56 S CB 0.087 62.989 63.200 -0.496 0.000 0.948 56 S HN 0.133 8.322 8.310 -0.202 0.000 0.493 57 P HA -0.115 4.189 4.420 -0.193 0.000 0.259 57 P C -1.455 175.638 177.300 -0.346 0.000 1.211 57 P CA 0.396 63.317 63.100 -0.297 0.000 0.810 57 P CB -0.138 31.435 31.700 -0.213 0.000 0.815 58 F N 4.836 124.769 119.950 -0.028 0.000 2.387 58 F HA -0.002 4.506 4.527 -0.032 0.000 0.294 58 F C 0.894 176.676 175.800 -0.031 0.000 1.093 58 F CA 1.044 59.028 58.000 -0.028 0.000 1.420 58 F CB 0.356 39.344 39.000 -0.020 0.000 1.086 58 F HN -0.480 7.763 8.300 -0.095 0.000 0.531 59 G N -0.222 108.662 108.800 0.139 0.000 2.420 59 G HA2 0.239 4.237 3.960 0.064 0.000 0.284 59 G HA3 0.239 4.232 3.960 0.055 0.000 0.284 59 G C -2.358 172.539 174.900 -0.004 0.000 1.177 59 G CA -1.666 43.470 45.100 0.060 0.000 0.841 59 G HN -0.379 8.003 8.290 0.153 0.000 0.527 60 P HA -0.017 4.367 4.420 -0.059 0.000 0.255 60 P C -1.548 175.703 177.300 -0.082 0.000 1.173 60 P CA 0.991 64.060 63.100 -0.052 0.000 0.780 60 P CB -0.033 31.642 31.700 -0.041 0.000 0.758 61 S N 5.513 121.141 115.700 -0.121 0.000 2.538 61 S HA 0.309 4.698 4.470 -0.136 0.000 0.288 61 S C -1.731 172.737 174.600 -0.220 0.000 1.108 61 S CA -2.523 55.583 58.200 -0.156 0.000 0.971 61 S CB 2.219 65.323 63.200 -0.161 0.000 1.041 61 S HN -0.291 7.943 8.310 -0.128 0.000 0.483 62 P HA 0.320 4.492 4.420 -0.412 0.000 0.328 62 P C -1.526 175.533 177.300 -0.402 0.000 1.305 62 P CA -0.921 61.966 63.100 -0.354 0.000 0.745 62 P CB 0.842 32.360 31.700 -0.302 0.000 1.462 63 C N -2.938 116.074 119.300 -0.480 0.000 2.463 63 C HA 0.454 4.958 4.460 -0.179 -0.151 0.380 63 C C -0.254 174.598 174.990 -0.230 0.000 1.264 63 C CA -2.658 56.199 59.018 -0.268 0.000 2.161 63 C CB 2.074 29.736 27.740 -0.131 0.000 2.515 63 C HN -0.155 7.744 8.230 -0.551 0.000 0.565 64 K N 1.090 121.439 120.400 -0.085 0.000 2.422 64 K HA 0.349 4.484 4.320 -0.309 0.000 0.251 64 K C -1.817 174.775 176.600 -0.012 0.000 0.933 64 K CA -1.991 54.196 56.287 -0.166 0.000 0.798 64 K CB 2.487 34.881 32.500 -0.177 0.000 1.238 64 K HN 0.812 9.010 8.250 0.091 0.107 0.428 65 V N 1.671 121.527 119.914 -0.097 0.000 2.509 65 V HA -0.014 4.290 4.120 0.307 0.000 0.284 65 V C 0.175 176.247 176.094 -0.037 0.000 1.047 65 V CA 0.130 62.472 62.300 0.071 0.000 0.952 65 V CB 0.359 32.214 31.823 0.054 0.000 0.988 65 V HN 0.353 8.399 8.190 -0.240 0.000 0.469 66 L N 8.288 129.534 121.223 0.038 0.000 2.071 66 L HA 0.054 4.338 4.340 -0.094 0.000 0.201 66 L C -1.268 175.599 176.870 -0.005 0.000 1.076 66 L CA 0.912 55.742 54.840 -0.016 0.000 0.755 66 L CB 1.531 43.606 42.059 0.027 0.000 0.915 66 L HN 0.234 8.443 8.230 0.136 0.102 0.445 67 A N -6.010 116.838 122.820 0.046 0.000 2.540 67 A HA 0.133 4.486 4.320 0.056 0.000 0.297 67 A C -3.287 174.356 177.584 0.098 0.000 1.056 67 A CA -0.394 51.681 52.037 0.064 0.000 0.700 67 A CB 3.040 22.076 19.000 0.059 0.000 1.280 67 A HN -0.628 7.564 8.150 0.070 0.000 0.398 68 V N 1.179 121.161 119.914 0.114 0.000 2.409 68 V HA 0.267 4.490 4.120 0.172 0.000 0.291 68 V C -1.455 174.729 176.094 0.151 0.000 1.020 68 V CA -1.568 60.827 62.300 0.159 0.000 0.848 68 V CB 3.224 35.160 31.823 0.189 0.000 0.990 68 V HN 0.129 8.378 8.190 0.098 0.000 0.430 69 Q N 8.351 128.247 119.800 0.160 0.000 2.274 69 Q HA 0.279 4.680 4.340 0.101 0.000 0.260 69 Q C -0.433 175.657 176.000 0.150 0.000 0.974 69 Q CA -2.499 53.379 55.803 0.125 0.000 0.876 69 Q CB 2.512 31.304 28.738 0.090 0.000 1.297 69 Q HN 0.874 9.154 8.270 0.181 0.099 0.446 70 A N 4.704 127.573 122.820 0.082 0.000 2.492 70 A HA 0.073 4.430 4.320 0.060 0.000 0.254 70 A C -1.346 176.189 177.584 -0.081 0.000 1.091 70 A CA -1.447 50.597 52.037 0.011 0.000 0.768 70 A CB -0.838 18.145 19.000 -0.027 0.000 1.028 70 A HN 0.439 8.626 8.150 0.061 0.000 0.498 71 P HA -0.276 3.893 4.420 -0.419 0.000 0.018 71 P C -1.520 175.755 177.300 -0.041 0.000 0.626 71 P CA 0.978 63.845 63.100 -0.389 0.000 1.030 71 P CB -1.357 29.910 31.700 -0.723 0.000 1.896 72 T N -6.982 107.613 114.554 0.069 0.000 3.105 72 T HA 0.121 4.513 4.350 0.069 0.000 0.257 72 T C -1.250 173.525 174.700 0.125 0.000 0.949 72 T CA 0.434 62.581 62.100 0.078 0.000 0.959 72 T CB 2.469 71.357 68.868 0.034 0.000 1.205 72 T HN -0.297 7.939 8.240 0.100 0.064 0.496 73 E N 1.101 121.395 120.200 0.157 0.000 2.372 73 E HA 0.688 5.282 4.350 0.147 -0.156 0.279 73 E C -3.129 173.586 176.600 0.192 0.000 0.946 73 E CA -0.886 55.601 56.400 0.145 0.000 0.769 73 E CB 4.063 33.807 29.700 0.074 0.000 1.230 73 E HN -0.555 7.909 8.360 0.173 0.000 0.442 74 L N 3.779 125.114 121.223 0.186 0.000 2.431 74 L HA 0.527 4.988 4.340 0.203 0.000 0.266 74 L C -2.809 174.083 176.870 0.036 0.000 0.978 74 L CA -0.843 54.116 54.840 0.199 0.000 0.822 74 L CB 4.184 46.471 42.059 0.380 0.000 1.310 74 L HN 0.813 9.136 8.230 0.154 0.000 0.409 75 S N 6.028 121.765 115.700 0.062 0.000 2.619 75 S HA 0.858 5.378 4.470 -0.224 -0.185 0.280 75 S C -1.176 173.496 174.600 0.120 0.000 1.150 75 S CA -0.892 57.283 58.200 -0.041 0.000 0.978 75 S CB 2.400 65.573 63.200 -0.045 0.000 1.041 75 S HN 0.320 8.713 8.310 0.138 0.000 0.485 76 F N 1.454 121.368 119.950 -0.060 0.000 2.645 76 F HA 0.541 5.245 4.527 0.062 -0.140 0.310 76 F C -3.019 172.836 175.800 0.092 0.000 1.102 76 F CA -1.554 56.491 58.000 0.075 0.000 0.952 76 F CB 3.641 42.814 39.000 0.289 0.000 1.326 76 F HN 0.867 8.940 8.300 -0.378 0.000 0.456 77 E N -0.377 120.012 120.200 0.315 0.000 2.191 77 E HA 0.367 4.910 4.350 0.112 -0.125 0.263 77 E C -2.120 174.703 176.600 0.370 0.000 0.881 77 E CA -1.299 55.229 56.400 0.213 0.000 0.757 77 E CB 3.071 32.850 29.700 0.132 0.000 1.147 77 E HN 0.986 9.483 8.360 0.412 0.111 0.414 78 W N 7.044 128.462 121.300 0.198 0.000 2.294 78 W HA 0.266 5.086 4.660 0.266 0.000 0.314 78 W C -2.004 174.545 176.519 0.050 0.000 1.044 78 W CA -0.611 56.882 57.345 0.246 0.000 1.284 78 W CB 2.333 32.050 29.460 0.427 0.000 1.231 78 W HN 1.134 9.456 8.180 0.425 0.114 0.419 79 D N 5.150 125.501 120.400 -0.082 0.000 2.338 79 D HA -0.055 4.513 4.640 -0.121 0.000 0.239 79 D C -0.696 175.506 176.300 -0.164 0.000 1.095 79 D CA 1.256 55.162 54.000 -0.156 0.000 0.888 79 D CB 0.891 41.542 40.800 -0.249 0.000 0.899 79 D HN 0.291 8.505 8.370 -0.259 0.000 0.525 80 T N 2.190 116.719 114.554 -0.041 0.000 2.978 80 T HA -0.100 4.166 4.350 -0.139 0.000 0.278 80 T C 0.006 174.312 174.700 -0.657 0.000 0.945 80 T CA 2.088 64.116 62.100 -0.121 0.000 1.070 80 T CB -0.623 68.405 68.868 0.267 0.000 0.948 80 T HN -0.238 8.014 8.240 0.150 0.078 0.617 81 E N 2.846 122.728 120.200 -0.529 0.000 4.851 81 E HA -0.374 3.770 4.350 -0.343 0.000 0.191 81 E C -0.528 175.803 176.600 -0.448 0.000 0.953 81 E CA 2.352 58.402 56.400 -0.583 0.000 2.275 81 E CB -1.181 27.973 29.700 -0.911 0.000 1.723 81 E HN 0.310 8.463 8.360 -0.322 0.013 0.514 82 G N -2.675 105.855 108.800 -0.451 0.000 2.468 82 G HA2 -0.240 3.741 3.960 -0.058 0.000 0.143 82 G HA3 -0.240 3.826 3.960 -0.077 -0.152 0.143 82 G C -1.222 173.694 174.900 0.028 0.000 1.065 82 G CA -0.338 44.684 45.100 -0.130 0.000 0.776 82 G HN -0.365 7.425 8.290 -0.619 0.129 0.486 83 W N -0.126 121.280 121.300 0.176 0.000 2.387 83 W HA 0.181 4.828 4.660 -0.022 0.000 0.310 83 W C -1.448 175.014 176.519 -0.095 0.000 1.181 83 W CA -1.829 55.532 57.345 0.026 0.000 1.333 83 W CB -0.005 29.508 29.460 0.089 0.000 1.286 83 W HN 0.309 8.508 8.180 0.032 0.000 0.455 84 V N 7.195 127.112 119.914 0.005 0.000 2.350 84 V HA 0.425 4.642 4.120 -0.125 -0.172 0.276 84 V C -0.988 174.859 176.094 -0.412 0.000 1.028 84 V CA -0.451 61.767 62.300 -0.136 0.000 0.860 84 V CB 0.239 32.056 31.823 -0.010 0.000 0.990 84 V HN 0.822 9.025 8.190 0.022 0.000 0.453 85 V N 4.461 123.994 119.914 -0.635 0.000 2.715 85 V HA 0.933 4.798 4.120 -0.633 -0.126 0.310 85 V C -1.215 174.396 176.094 -0.806 0.000 1.054 85 V CA -2.929 58.904 62.300 -0.777 0.000 0.928 85 V CB 2.988 34.283 31.823 -0.880 0.000 1.007 85 V HN 0.797 8.545 8.190 -0.736 0.000 0.437 86 T N 6.346 120.511 114.554 -0.648 0.000 2.848 86 T HA 0.755 4.958 4.350 -0.548 -0.181 0.285 86 T C -1.381 173.063 174.700 -0.426 0.000 0.995 86 T CA -0.397 61.399 62.100 -0.507 0.000 0.970 86 T CB 2.647 71.350 68.868 -0.275 0.000 0.976 86 T HN 0.675 8.477 8.240 -0.548 0.109 0.441 87 F N 4.214 124.103 119.950 -0.103 0.000 2.492 87 F HA 0.798 5.260 4.527 -0.389 -0.168 0.327 87 F C -0.940 174.783 175.800 -0.129 0.000 1.079 87 F CA -3.043 54.858 58.000 -0.165 0.000 0.967 87 F CB 2.907 41.971 39.000 0.107 0.000 1.169 87 F HN 1.013 9.034 8.300 -0.271 0.116 0.472 88 Q N -0.696 119.077 119.800 -0.046 0.000 2.372 88 Q HA 0.652 5.171 4.340 0.069 -0.138 0.273 88 Q C -1.336 174.669 176.000 0.009 0.000 1.078 88 Q CA -1.281 54.514 55.803 -0.013 0.000 0.806 88 Q CB 5.090 33.788 28.738 -0.067 0.000 1.332 88 Q HN 0.871 8.863 8.270 -0.298 0.099 0.435 89 L N 2.797 124.072 121.223 0.087 0.000 2.305 89 L HA 0.553 5.107 4.340 0.148 -0.124 0.284 89 L C -1.022 175.888 176.870 0.067 0.000 1.013 89 L CA -1.035 53.877 54.840 0.120 0.000 0.819 89 L CB 1.139 43.301 42.059 0.171 0.000 1.227 89 L HN 0.407 8.690 8.230 0.089 0.000 0.417 90 E N 4.896 125.131 120.200 0.059 0.000 2.134 90 E HA 0.141 4.506 4.350 0.025 0.000 0.278 90 E C -1.832 174.792 176.600 0.040 0.000 0.959 90 E CA -1.798 54.624 56.400 0.036 0.000 0.783 90 E CB 2.970 32.684 29.700 0.024 0.000 1.095 90 E HN 0.824 9.124 8.360 0.078 0.107 0.399 91 D N 6.885 127.301 120.400 0.027 0.000 2.338 91 D HA -0.013 4.645 4.640 0.030 0.000 0.255 91 D C -0.728 175.583 176.300 0.019 0.000 1.237 91 D CA 0.810 54.823 54.000 0.022 0.000 0.883 91 D CB 0.166 40.973 40.800 0.011 0.000 1.087 91 D HN 0.286 8.668 8.370 0.021 0.000 0.485 92 L N 5.180 126.416 121.223 0.022 0.000 2.309 92 L HA 0.319 4.667 4.340 0.014 0.000 0.261 92 L C 0.436 177.316 176.870 0.015 0.000 1.021 92 L CA -1.370 53.481 54.840 0.018 0.000 0.823 92 L CB 3.095 45.167 42.059 0.022 0.000 1.366 92 L HN -0.245 8.001 8.230 0.028 0.000 0.423 93 G N -0.724 108.083 108.800 0.012 0.000 2.333 93 G HA2 0.232 4.197 3.960 0.009 0.000 0.290 93 G HA3 0.232 4.196 3.960 0.007 0.000 0.290 93 G C -1.084 173.823 174.900 0.011 0.000 1.150 93 G CA 0.077 45.183 45.100 0.010 0.000 0.895 93 G HN 0.260 8.557 8.290 0.011 0.000 0.444 94 E N -1.760 118.446 120.200 0.011 0.000 4.153 94 E HA -0.396 3.960 4.350 0.010 0.000 0.376 94 E C -1.928 174.680 176.600 0.013 0.000 0.598 94 E CA 1.484 57.890 56.400 0.010 0.000 1.343 94 E CB -0.734 28.971 29.700 0.008 0.000 1.793 94 E HN 0.397 8.764 8.360 0.011 0.000 0.392 95 K N -5.090 115.320 120.400 0.017 0.000 2.533 95 K HA 0.246 4.613 4.320 0.018 -0.035 0.284 95 K C -2.419 174.200 176.600 0.031 0.000 1.025 95 K CA -1.135 55.165 56.287 0.021 0.000 0.900 95 K CB 3.447 35.959 32.500 0.019 0.000 1.519 95 K HN -1.028 7.138 8.250 0.017 0.094 0.432 96 T N 1.149 115.728 114.554 0.042 0.000 2.921 96 T HA 0.440 4.928 4.350 0.054 -0.105 0.297 96 T C -1.063 173.687 174.700 0.084 0.000 1.013 96 T CA -0.534 61.603 62.100 0.062 0.000 0.990 96 T CB 3.653 72.566 68.868 0.075 0.000 1.023 96 T HN 0.669 8.822 8.240 0.037 0.110 0.447 97 G N 3.901 112.751 108.800 0.084 0.000 2.338 97 G HA2 0.388 4.408 3.960 0.099 0.000 0.295 97 G HA3 0.388 4.385 3.960 0.061 0.000 0.295 97 G C -2.912 172.075 174.900 0.144 0.000 1.132 97 G CA -1.053 44.103 45.100 0.094 0.000 0.922 97 G HN 0.599 8.931 8.290 0.069 0.000 0.427 98 F N 7.926 127.879 119.950 0.005 0.000 2.410 98 F HA 0.796 5.508 4.527 0.022 -0.172 0.349 98 F C -1.884 173.924 175.800 0.014 0.000 1.117 98 F CA -2.413 55.591 58.000 0.006 0.000 1.104 98 F CB 3.036 42.020 39.000 -0.027 0.000 1.122 98 F HN 0.797 9.149 8.300 0.260 0.104 0.483 99 T N 10.983 125.165 114.554 -0.620 0.000 2.786 99 T HA 0.431 4.715 4.350 -0.336 -0.135 0.283 99 T C -1.955 172.301 174.700 -0.740 0.000 0.992 99 T CA -0.623 61.181 62.100 -0.494 0.000 0.954 99 T CB 1.646 70.375 68.868 -0.233 0.000 0.934 99 T HN 0.927 8.693 8.240 -0.610 0.108 0.440 100 L N 7.899 128.793 121.223 -0.549 0.000 2.322 100 L HA 0.643 4.881 4.340 -0.360 -0.114 0.279 100 L C -2.403 174.311 176.870 -0.260 0.000 1.036 100 L CA -1.596 53.025 54.840 -0.366 0.000 0.807 100 L CB 3.009 44.984 42.059 -0.140 0.000 1.226 100 L HN 1.051 8.951 8.230 -0.361 0.114 0.433 101 I N 3.527 123.938 120.570 -0.264 0.000 2.512 101 I HA 0.518 4.750 4.170 -0.196 -0.179 0.287 101 I C -2.071 173.869 176.117 -0.294 0.000 1.069 101 I CA -0.927 60.229 61.300 -0.239 0.000 1.056 101 I CB 3.340 41.215 38.000 -0.209 0.000 1.229 101 I HN 0.330 8.385 8.210 -0.259 0.000 0.429 102 H N 9.163 128.016 119.070 -0.361 0.000 2.529 102 H HA 0.564 4.883 4.556 -0.395 0.000 0.348 102 H C -1.384 173.841 175.328 -0.172 0.000 1.079 102 H CA -1.533 54.296 56.048 -0.364 0.000 1.198 102 H CB 3.674 33.115 29.762 -0.536 0.000 1.521 102 H HN 1.065 9.261 8.280 -0.141 0.000 0.514 103 S N 6.701 122.303 115.700 -0.164 0.000 2.575 103 S HA 0.306 5.025 4.470 0.147 -0.160 0.278 103 S C -1.487 173.160 174.600 0.079 0.000 1.139 103 S CA -0.693 57.525 58.200 0.031 0.000 0.954 103 S CB 3.815 67.006 63.200 -0.016 0.000 1.054 103 S HN 0.900 8.952 8.310 -0.431 0.000 0.483 104 G N 2.180 111.141 108.800 0.268 0.000 2.322 104 G HA2 0.485 4.789 3.960 0.334 0.000 0.309 104 G HA3 0.485 4.758 3.960 0.415 -0.064 0.309 104 G C -1.936 173.176 174.900 0.352 0.000 1.121 104 G CA -1.101 44.204 45.100 0.342 0.000 0.886 104 G HN 0.185 8.650 8.290 0.291 0.000 0.447 105 W N 7.486 128.837 121.300 0.086 0.000 2.619 105 W HA 0.246 4.928 4.660 0.036 0.000 0.327 105 W C -2.547 174.017 176.519 0.075 0.000 1.027 105 W CA -0.913 56.467 57.345 0.057 0.000 1.233 105 W CB 2.437 31.918 29.460 0.035 0.000 1.370 105 W HN 1.084 9.359 8.180 0.330 0.103 0.453 106 K N 4.079 124.033 120.400 -0.744 0.000 2.743 106 K HA 0.092 4.080 4.320 -0.553 0.000 0.293 106 K C -1.635 174.492 176.600 -0.789 0.000 0.874 106 K CA -0.576 55.347 56.287 -0.608 0.000 0.675 106 K CB 1.303 33.642 32.500 -0.269 0.000 1.317 106 K HN 0.021 7.616 8.250 -1.091 0.000 0.354 107 E N 1.271 121.196 120.200 -0.458 0.000 2.324 107 E HA 0.186 4.253 4.350 -0.472 0.000 0.271 107 E C -1.851 174.585 176.600 -0.273 0.000 1.028 107 E CA -1.637 54.546 56.400 -0.363 0.000 0.890 107 E CB -0.260 29.324 29.700 -0.192 0.000 1.004 107 E HN 0.118 8.276 8.360 -0.337 0.000 0.431 108 P HA -0.070 4.307 4.420 -0.072 0.000 0.263 108 P C -1.188 176.085 177.300 -0.045 0.000 1.345 108 P CA 0.132 63.174 63.100 -0.096 0.000 1.119 108 P CB -0.208 31.474 31.700 -0.029 0.000 1.363 109 N N 3.783 122.465 118.700 -0.031 0.000 2.491 109 N HA -0.006 4.729 4.740 -0.008 0.000 0.279 109 N C 0.106 175.630 175.510 0.023 0.000 1.236 109 N CA -1.002 52.045 53.050 -0.005 0.000 0.982 109 N CB 2.097 40.580 38.487 -0.007 0.000 1.194 109 N HN -0.242 8.099 8.380 -0.041 0.015 0.582 110 E N -1.894 118.323 120.200 0.029 0.000 2.250 110 E HA -0.079 4.297 4.350 0.042 0.000 0.192 110 E C -1.482 175.151 176.600 0.054 0.000 0.986 110 E CA 1.703 58.127 56.400 0.040 0.000 0.849 110 E CB 0.415 30.135 29.700 0.033 0.000 0.797 110 E HN 0.487 8.861 8.360 0.023 0.000 0.482 111 V N -4.803 115.144 119.914 0.055 0.000 3.019 111 V HA 0.030 4.201 4.120 0.084 0.000 0.317 111 V C -0.207 175.940 176.094 0.088 0.000 1.094 111 V CA -1.355 60.989 62.300 0.074 0.000 1.000 111 V CB 3.047 34.906 31.823 0.061 0.000 1.060 111 V HN -0.835 7.499 8.190 0.043 -0.119 0.443 112 I N -3.330 117.320 120.570 0.132 0.000 2.226 112 I HA -0.300 3.956 4.170 0.142 0.000 0.245 112 I C 0.850 177.005 176.117 0.063 0.000 1.100 112 I CA 1.684 63.073 61.300 0.148 0.000 1.374 112 I CB 0.271 38.445 38.000 0.291 0.000 1.057 112 I HN 0.468 8.766 8.210 0.148 0.000 0.413 113 G N -1.058 107.782 108.800 0.066 0.000 2.163 113 G HA2 -0.282 3.699 3.960 0.035 0.000 0.207 113 G HA3 -0.282 3.684 3.960 0.010 0.000 0.207 113 G C -0.527 174.398 174.900 0.040 0.000 2.263 113 G CA 0.314 45.435 45.100 0.035 0.000 1.616 113 G HN -0.630 7.715 8.290 0.091 0.000 0.521 114 K N 1.199 121.616 120.400 0.029 0.000 2.313 114 K HA 0.248 4.591 4.320 0.039 0.000 0.197 114 K C 1.354 177.991 176.600 0.063 0.000 1.061 114 K CA 0.144 56.451 56.287 0.034 0.000 0.980 114 K CB 0.844 33.351 32.500 0.011 0.000 0.888 114 K HN 0.224 9.002 8.250 0.009 -0.522 0.502 115 A N -0.940 121.933 122.820 0.087 0.000 1.969 115 A HA -0.150 4.253 4.320 0.138 0.000 0.218 115 A C 0.047 177.728 177.584 0.160 0.000 1.169 115 A CA 1.821 53.953 52.037 0.159 0.000 0.635 115 A CB 0.407 19.581 19.000 0.290 0.000 0.810 115 A HN -0.076 8.662 8.150 0.062 -0.551 0.445 116 N N -3.893 114.894 118.700 0.146 0.000 2.718 116 N HA -0.016 4.781 4.740 0.095 0.000 0.260 116 N C -2.149 173.420 175.510 0.099 0.000 1.089 116 N CA 0.307 53.427 53.050 0.116 0.000 1.021 116 N CB 1.932 40.494 38.487 0.125 0.000 1.618 116 N HN -0.409 8.041 8.380 0.145 0.017 0.554 117 E N 5.070 125.314 120.200 0.074 0.000 1.861 117 E HA 0.042 4.432 4.350 0.067 0.000 0.263 117 E C -1.022 175.612 176.600 0.057 0.000 1.137 117 E CA -0.177 56.260 56.400 0.062 0.000 0.944 117 E CB -0.960 28.770 29.700 0.049 0.000 1.092 117 E HN 0.250 8.651 8.360 0.068 0.000 0.420 118 K N 4.137 124.575 120.400 0.064 0.000 2.774 118 K HA 0.045 4.394 4.320 0.048 0.000 0.283 118 K C -1.504 175.134 176.600 0.064 0.000 1.050 118 K CA -0.316 56.005 56.287 0.055 0.000 0.872 118 K CB 1.743 34.271 32.500 0.048 0.000 1.434 118 K HN -0.546 7.718 8.250 0.077 0.032 0.372 119 S N 2.033 117.766 115.700 0.055 0.000 2.748 119 S HA 0.024 4.540 4.470 0.077 0.000 0.241 119 S C 1.302 175.932 174.600 0.049 0.000 1.064 119 S CA 1.370 59.606 58.200 0.061 0.000 0.892 119 S CB 1.236 64.470 63.200 0.056 0.000 0.810 119 S HN 0.270 8.608 8.310 0.046 0.000 0.555 120 S N 3.295 119.018 115.700 0.038 0.000 2.356 120 S HA -0.244 4.243 4.470 0.029 0.000 0.223 120 S C 1.353 175.968 174.600 0.025 0.000 1.032 120 S CA 2.879 61.096 58.200 0.029 0.000 1.005 120 S CB -0.708 62.507 63.200 0.025 0.000 0.867 120 S HN 0.249 8.581 8.310 0.037 0.000 0.449 121 V N 1.732 121.663 119.914 0.027 0.000 2.307 121 V HA -0.356 3.774 4.120 0.017 0.000 0.245 121 V C 1.671 177.779 176.094 0.023 0.000 1.045 121 V CA 3.615 65.929 62.300 0.024 0.000 1.024 121 V CB -0.167 31.672 31.823 0.027 0.000 0.651 121 V HN 0.044 8.253 8.190 0.031 0.000 0.449 122 V N -1.181 118.755 119.914 0.036 0.000 2.392 122 V HA -0.433 3.702 4.120 0.026 0.000 0.249 122 V C 1.525 177.628 176.094 0.015 0.000 1.059 122 V CA 4.313 66.636 62.300 0.037 0.000 1.051 122 V CB -0.421 31.450 31.823 0.079 0.000 0.658 122 V HN -0.342 7.875 8.190 0.045 0.000 0.455 123 R N -0.253 120.261 120.500 0.022 0.000 2.062 123 R HA -0.235 4.106 4.340 0.003 0.000 0.231 123 R C 2.210 178.510 176.300 -0.000 0.000 1.136 123 R CA 2.991 59.098 56.100 0.011 0.000 0.948 123 R CB -0.737 29.576 30.300 0.022 0.000 0.845 123 R HN 0.189 8.370 8.270 0.032 0.108 0.430 124 G N -1.542 107.259 108.800 0.003 0.000 2.418 124 G HA2 -0.363 3.595 3.960 -0.003 0.000 0.217 124 G HA3 -0.363 3.596 3.960 -0.002 0.000 0.217 124 G C 1.068 175.959 174.900 -0.014 0.000 1.158 124 G CA 2.087 47.184 45.100 -0.004 0.000 0.771 124 G HN 0.138 8.433 8.290 0.009 0.000 0.545 125 K N 2.300 122.690 120.400 -0.017 0.000 2.097 125 K HA -0.204 4.099 4.320 -0.027 0.000 0.206 125 K C 2.213 178.772 176.600 -0.069 0.000 1.049 125 K CA 2.771 59.040 56.287 -0.030 0.000 0.933 125 K CB -0.103 32.389 32.500 -0.015 0.000 0.717 125 K HN 0.207 8.344 8.250 -0.007 0.109 0.442 126 M N -0.934 118.623 119.600 -0.071 0.000 2.175 126 M HA -0.231 4.111 4.480 -0.231 0.000 0.264 126 M C 2.282 178.609 176.300 0.045 0.000 1.063 126 M CA 2.419 57.672 55.300 -0.078 0.000 1.119 126 M CB -1.206 31.357 32.600 -0.061 0.000 1.377 126 M HN -0.011 8.061 8.290 -0.047 0.190 0.415 127 D N 0.484 120.901 120.400 0.029 0.000 2.087 127 D HA -0.314 4.373 4.640 0.077 0.000 0.192 127 D C 2.575 178.894 176.300 0.033 0.000 0.993 127 D CA 4.924 58.950 54.000 0.043 0.000 0.828 127 D CB 0.039 40.848 40.800 0.015 0.000 0.968 127 D HN 0.273 8.645 8.370 0.004 0.000 0.448 128 G N -1.522 107.272 108.800 -0.011 0.000 2.408 128 G HA2 -0.229 3.719 3.960 -0.021 0.000 0.217 128 G HA3 -0.229 3.697 3.960 -0.058 0.000 0.217 128 G C 1.216 176.088 174.900 -0.047 0.000 1.150 128 G CA 1.627 46.706 45.100 -0.034 0.000 0.776 128 G HN -0.122 8.156 8.290 -0.019 0.000 0.542 129 G N 1.235 109.985 108.800 -0.084 0.000 2.511 129 G HA2 -0.222 3.680 3.960 -0.096 0.000 0.216 129 G HA3 -0.222 3.605 3.960 -0.301 -0.048 0.216 129 G C 0.551 175.328 174.900 -0.205 0.000 1.218 129 G CA 1.283 46.275 45.100 -0.180 0.000 0.788 129 G HN 0.231 8.357 8.290 -0.082 0.115 0.560 130 W N 1.876 123.117 121.300 -0.097 0.000 2.335 130 W HA -0.428 4.184 4.660 -0.080 0.000 0.311 130 W C 2.557 179.052 176.519 -0.040 0.000 1.213 130 W CA 4.007 61.306 57.345 -0.076 0.000 1.274 130 W CB -0.253 29.157 29.460 -0.084 0.000 1.148 130 W HN 0.432 8.434 8.180 -0.103 0.116 0.498 131 T N 1.026 115.689 114.554 0.182 0.000 2.635 131 T HA -0.487 3.941 4.350 0.131 0.000 0.267 131 T C 2.401 177.136 174.700 0.058 0.000 1.040 131 T CA 5.848 68.012 62.100 0.106 0.000 1.156 131 T CB -0.694 68.208 68.868 0.057 0.000 0.863 131 T HN -0.224 8.112 8.240 0.161 0.000 0.430 132 G N 0.770 109.579 108.800 0.014 0.000 2.402 132 G HA2 -0.218 3.733 3.960 -0.014 0.000 0.216 132 G HA3 -0.218 3.725 3.960 -0.027 0.000 0.216 132 G C 1.036 175.915 174.900 -0.034 0.000 1.162 132 G CA 1.645 46.735 45.100 -0.016 0.000 0.777 132 G HN -0.482 7.811 8.290 0.005 0.000 0.539 133 I N 2.837 123.373 120.570 -0.057 0.000 2.113 133 I HA -0.387 3.693 4.170 -0.151 0.000 0.238 133 I C 1.923 178.011 176.117 -0.049 0.000 1.070 133 I CA 2.337 63.568 61.300 -0.116 0.000 1.332 133 I CB -0.864 36.980 38.000 -0.261 0.000 1.044 133 I HN 0.215 8.389 8.210 -0.060 0.000 0.402 134 V N -2.046 117.922 119.914 0.090 0.000 2.407 134 V HA -0.468 3.650 4.120 -0.004 0.000 0.248 134 V C 2.035 178.115 176.094 -0.023 0.000 1.055 134 V CA 3.896 66.248 62.300 0.086 0.000 1.049 134 V CB -0.715 31.300 31.823 0.320 0.000 0.662 134 V HN 0.321 8.510 8.190 0.181 0.110 0.455 135 N N 0.652 119.358 118.700 0.009 0.000 2.004 135 N HA -0.387 4.352 4.740 -0.002 0.000 0.196 135 N C 1.817 177.281 175.510 -0.077 0.000 1.064 135 N CA 3.389 56.427 53.050 -0.019 0.000 0.855 135 N CB -0.117 38.368 38.487 -0.003 0.000 1.056 135 N HN -0.473 7.922 8.380 0.042 0.011 0.423 136 E N -0.866 119.280 120.200 -0.090 0.000 2.230 136 E HA -0.074 4.202 4.350 -0.123 0.000 0.192 136 E C 2.585 179.084 176.600 -0.167 0.000 0.987 136 E CA 2.055 58.377 56.400 -0.129 0.000 0.841 136 E CB -0.025 29.595 29.700 -0.133 0.000 0.783 136 E HN -0.477 7.839 8.360 -0.075 0.000 0.481 137 R N -0.117 120.283 120.500 -0.166 0.000 2.090 137 R HA -0.197 4.035 4.340 -0.181 0.000 0.228 137 R C 1.932 178.118 176.300 -0.189 0.000 1.110 137 R CA 2.142 58.132 56.100 -0.184 0.000 0.973 137 R CB -0.697 29.472 30.300 -0.218 0.000 0.869 137 R HN -0.026 8.157 8.270 -0.144 0.000 0.440 138 L N -0.682 120.398 121.223 -0.238 0.000 2.072 138 L HA -0.187 3.969 4.340 -0.307 0.000 0.205 138 L C 1.689 178.422 176.870 -0.229 0.000 1.079 138 L CA 2.906 57.554 54.840 -0.319 0.000 0.752 138 L CB -1.269 40.447 42.059 -0.572 0.000 0.906 138 L HN -0.395 7.701 8.230 -0.224 0.000 0.436 139 R N -0.903 119.487 120.500 -0.184 0.000 2.091 139 R HA -0.394 3.873 4.340 -0.122 0.000 0.238 139 R C 2.507 178.733 176.300 -0.124 0.000 1.136 139 R CA 3.039 59.058 56.100 -0.134 0.000 0.959 139 R CB -0.658 29.576 30.300 -0.110 0.000 0.856 139 R HN -0.439 7.721 8.270 -0.185 0.000 0.437 140 K N -1.750 118.560 120.400 -0.150 0.000 2.103 140 K HA -0.170 4.073 4.320 -0.129 0.000 0.204 140 K C 2.106 178.658 176.600 -0.080 0.000 1.052 140 K CA 2.021 58.222 56.287 -0.144 0.000 0.945 140 K CB -0.505 31.853 32.500 -0.236 0.000 0.722 140 K HN 0.226 8.265 8.250 -0.170 0.109 0.443 141 A N -0.900 121.879 122.820 -0.069 0.000 2.066 141 A HA -0.082 4.354 4.320 0.049 -0.087 0.218 141 A C 1.764 179.331 177.584 -0.028 0.000 1.157 141 A CA 2.824 54.856 52.037 -0.008 0.000 0.670 141 A CB -0.511 18.486 19.000 -0.006 0.000 0.804 141 A HN -0.274 7.732 8.150 -0.106 0.081 0.453 142 V N -7.262 112.611 119.914 -0.068 0.000 2.725 142 V HA 0.121 4.219 4.120 -0.035 0.000 0.247 142 V C 0.763 176.841 176.094 -0.027 0.000 1.058 142 V CA 2.185 64.454 62.300 -0.050 0.000 1.080 142 V CB 0.299 32.080 31.823 -0.070 0.000 0.713 142 V HN -0.053 8.057 8.190 -0.098 0.021 0.465 143 E N -2.187 117.992 120.200 -0.035 0.000 2.276 143 E HA 0.055 4.396 4.350 -0.015 0.000 0.193 143 E C -0.074 176.517 176.600 -0.015 0.000 0.983 143 E CA 1.183 57.569 56.400 -0.023 0.000 0.861 143 E CB 1.141 30.822 29.700 -0.031 0.000 0.817 143 E HN -0.437 7.806 8.360 -0.053 0.086 0.485 144 E N -2.886 117.305 120.200 -0.016 0.000 2.587 144 E HA 0.179 4.524 4.350 -0.007 0.000 0.115 144 E C -1.094 175.508 176.600 0.002 0.000 1.219 144 E CA -0.374 56.020 56.400 -0.011 0.000 0.816 144 E CB 2.191 31.883 29.700 -0.014 0.000 2.119 144 E HN -0.308 7.940 8.360 -0.023 0.099 0.503 145 L N -6.762 114.447 121.223 -0.024 0.000 2.681 145 L HA 0.444 4.835 4.340 0.086 0.000 0.163 145 L C -1.509 175.253 176.870 -0.180 0.000 1.188 145 L CA 0.751 55.575 54.840 -0.027 0.000 0.944 145 L CB 1.382 43.425 42.059 -0.025 0.000 1.835 145 L HN -0.260 7.945 8.230 -0.041 0.000 0.510 146 E N -3.006 117.040 120.200 -0.257 0.000 2.389 146 E HA 0.175 4.478 4.350 -0.080 0.000 0.281 146 E C -1.703 174.821 176.600 -0.126 0.000 1.072 146 E CA -0.237 56.017 56.400 -0.244 0.000 0.845 146 E CB 2.475 31.829 29.700 -0.577 0.000 1.239 146 E HN -0.424 7.807 8.360 -0.215 0.000 0.434 147 H N 1.500 120.461 119.070 -0.182 0.000 4.458 147 H HA 0.162 4.480 4.556 -0.397 0.000 0.108 147 H C -1.647 173.390 175.328 -0.486 0.000 1.256 147 H CA 0.573 56.435 56.048 -0.310 0.000 0.987 147 H CB 1.266 30.925 29.762 -0.173 0.000 1.141 147 H HN 0.289 8.588 8.280 0.031 0.000 0.166 148 H N 0.126 119.157 119.070 -0.066 0.000 3.239 148 H HA 0.351 4.845 4.556 -0.103 0.000 0.320 148 H C -1.606 173.607 175.328 -0.191 0.000 1.074 148 H CA -0.045 55.916 56.048 -0.145 0.000 1.553 148 H CB 0.787 30.421 29.762 -0.213 0.000 1.752 148 H HN 0.003 8.353 8.280 0.117 0.000 0.513 149 H N 3.220 122.381 119.070 0.151 0.000 2.966 149 H HA 0.190 4.814 4.556 0.113 0.000 0.347 149 H C -0.827 174.571 175.328 0.116 0.000 1.048 149 H CA -0.168 55.942 56.048 0.103 0.000 1.295 149 H CB 2.323 32.109 29.762 0.041 0.000 1.744 149 H HN 0.436 8.847 8.280 0.219 0.000 0.513 150 H N 3.300 122.476 119.070 0.178 0.000 2.690 150 H HA 0.300 4.884 4.556 0.047 0.000 0.314 150 H C -0.966 174.438 175.328 0.125 0.000 1.069 150 H CA -0.263 55.840 56.048 0.090 0.000 1.436 150 H CB 0.196 29.981 29.762 0.038 0.000 1.462 150 H HN 0.196 8.578 8.280 0.170 0.000 0.511 151 H N 2.759 121.877 119.070 0.080 0.000 2.621 151 H HA 0.209 4.740 4.556 -0.042 0.000 0.360 151 H C -1.356 173.997 175.328 0.041 0.000 1.163 151 H CA -1.088 54.962 56.048 0.002 0.000 1.194 151 H CB 1.532 31.262 29.762 -0.053 0.000 1.649 151 H HN 0.359 8.570 8.280 -0.115 0.000 0.532 152 H N 0.000 119.102 119.070 0.053 0.000 2.539 152 H HA 0.000 4.526 4.556 -0.050 0.000 0.296 152 H CA 0.000 56.033 56.048 -0.026 0.000 1.023 152 H CB 0.000 29.744 29.762 -0.031 0.000 1.292 152 H HN 0.000 8.427 8.280 0.245 0.000 0.496